CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09079_p0_t1 (8728)

Formula C₃₁H₃₄N₅O₄

MW 540.64

InChIKey CPMDPSXJELVGJG-QCAWJRLFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.53

logP 4.1294

PSA 102.67

MR 165.504

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.07998

PM7_Total_Energy_ev -6370.7586

PM7_Electronic_Energy_ev -61019.44895

PM7_Dipole_Debye 28.09798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.143

PM7_LUMO_Energy_ev -3.688

PM7_COSMO_Area_square_ang 551.76

PM7_COSMO_Volue_cubic_ang 658.17

PM7_Electron_Affinity_ev 3.688

PM7_Ionization_Energy_ev 10.143

PM7_Energy_Gap_ev 6.455

PM7_Global_Hardness_ev 3.2275

PM7_Global_Softness_ev 0.30983733539891556

PM7_Chemical_Potential_ev -6.9155

PM7_Electronigativity_ev 6.9155

PM7_Back_Donation_Energy_ev -0.806875

PM7_Electrophilicity_ev 7.4088520914020135

OPENEYE_Name methyl 2-hydroxy-3-[(~{E})-~{N}-[4-[methyl-[2-(4-methylpiperazin-1-ium-1-yl)acetyl]amino]phenyl]-~{C}-phenyl-carbonimidoyl]-1~{H}-indole-6-carboxylate

SMILES c1ccc(cc1)C(=Nc2ccc(cc2)N(C(=O)C[NH+]3CCN(CC3)C)C)c4c5ccc(cc5[nH]c4O)C(=O)OC

Canonical_SMILES COC(=O)c1ccc2c(c1)[nH]c(c2/C(=N/c1ccc(cc1)N(C(=O)C[NH+]1CCN(CC1)C)C)/c1ccccc1)O

InChI 1/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,33,38H,15-18,20H2,1-3H3/p+1/fC31H34N5O4/h36H/q+1

InChI_3D 1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,33,38H,15-18,20H2,1-3H3/p+1/b32-29+

AuxInfo 1/1/N:28,29,30,1,2,3,5,6,7,8,9,10,11,4,24,25,26,27,12,31,14,15,17,19,13,18,23,16,21,20,22,32,33,34,35,36,38,39,37,40/E:(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s9;;s4;d5s6;s7d12;s13;s8d9;s12d13;s10d11;d16;s14s16;s15;;;;s24;s25;;;;s23;s17w21;s18s20;s24s25s28;s19s23s29;s26s27s31;d22;d23;s20;s22s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s33;s36;s39;/rC:6.681,-2.0456,0;6.3747,-1.0936,0;6.0139,-2.7907,0;.868,-.4978,0;5.3915,-.8845,0;5.0307,-2.5816,0;;3.6213,-3.1629,0;1.9712,-3.6989,0;3.9319,-4.1189,0;2.2818,-4.655,0;.868,1.5138,0;1.736,-.0012,0;4.7145,-1.6275,0;0,1.0058,0;2.6938,-.3125,0;2.6426,-2.9578,0;1.736,1.0058,0;3.2637,-4.8698,0;3.2858,.5023,0;3.0028,-1.2636,0;-.8675,1.5032,0;4.5508,-6.0288,0;4.0275,-9.7191,0;5.6347,-10.3721,0;4.4059,-8.7879,0;6.0131,-9.441,0;4.2674,-11.433,0;2.9035,-6.564,0;-2.5995,1.4981,0;4.8598,-6.9799,0;2.3336,-2.0067,0;2.6938,1.3169,0;4.6438,-10.5066,0;3.5727,-5.8209,0;5.4005,-8.6443,0;-.8705,2.5032,0;5.22,-5.2857,0;4.2858,.5024,0;-1.732,1.0007,0;7.17,-2.1496,0;6.7099,-.7225,0;6.1691,-3.266,0;.8677,-.9978,0;5.2384,-.4086,0;4.6972,-2.9542,0;-.4327,-.2506,0;3.9554,-2.7908,0;1.4823,-3.5943,0;4.4213,-4.2214,0;1.9461,-5.0255,0;.868,2.0138,0;3.6929,-10.0906,0;3.6038,-9.4537,0;6.1235,-10.4775,0;5.6153,-10.8717,0;3.9168,-8.6839,0;4.4224,-8.2882,0;6.3498,-9.0713,0;6.436,-9.7076,0;4.7306,-11.6213,0;3.8041,-11.2448,0;4.0791,-11.8963,0;2.532,-6.2294,0;3.2751,-6.8986,0;2.569,-6.9355,0;-2.8483,1.0644,0;-3.0333,1.7468,0;-2.3508,1.9319,0;4.3843,-7.1344,0;5.3353,-6.8254,0;2.8483,1.7924,0;5.8429,-8.4113,0;4.5358,.9354,0;

Duplicates DB09079_p0_t1;DB09079_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09079_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09079_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09079_p0_t1.sdf

Formula	C₃₁H₃₄N₅O₄
MW	540.64
InChIKey	CPMDPSXJELVGJG-QCAWJRLFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.53
logP	4.1294
PSA	102.67
MR	165.504
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.07998
PM7_Total_Energy_ev	-6370.7586
PM7_Electronic_Energy_ev	-61019.44895
PM7_Dipole_Debye	28.09798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.143
PM7_LUMO_Energy_ev	-3.688
PM7_COSMO_Area_square_ang	551.76
PM7_COSMO_Volue_cubic_ang	658.17
PM7_Electron_Affinity_ev	3.688
PM7_Ionization_Energy_ev	10.143
PM7_Energy_Gap_ev	6.455
PM7_Global_Hardness_ev	3.2275
PM7_Global_Softness_ev	0.30983733539891556
PM7_Chemical_Potential_ev	-6.9155
PM7_Electronigativity_ev	6.9155
PM7_Back_Donation_Energy_ev	-0.806875
PM7_Electrophilicity_ev	7.4088520914020135
OPENEYE_Name	methyl 2-hydroxy-3-[(~{E})-~{N}-[4-[methyl-[2-(4-methylpiperazin-1-ium-1-yl)acetyl]amino]phenyl]-~{C}-phenyl-carbonimidoyl]-1~{H}-indole-6-carboxylate
SMILES	c1ccc(cc1)C(=Nc2ccc(cc2)N(C(=O)C[NH+]3CCN(CC3)C)C)c4c5ccc(cc5[nH]c4O)C(=O)OC
Canonical_SMILES	COC(=O)c1ccc2c(c1)[nH]c(c2/C(=N/c1ccc(cc1)N(C(=O)C[NH+]1CCN(CC1)C)C)/c1ccccc1)O
InChI	1/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,33,38H,15-18,20H2,1-3H3/p+1/fC31H34N5O4/h36H/q+1
InChI_3D	1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,33,38H,15-18,20H2,1-3H3/p+1/b32-29+
AuxInfo	1/1/N:28,29,30,1,2,3,5,6,7,8,9,10,11,4,24,25,26,27,12,31,14,15,17,19,13,18,23,16,21,20,22,32,33,34,35,36,38,39,37,40/E:(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s9;;s4;d5s6;s7d12;s13;s8d9;s12d13;s10d11;d16;s14s16;s15;;;;s24;s25;;;;s23;s17w21;s18s20;s24s25s28;s19s23s29;s26s27s31;d22;d23;s20;s22s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s33;s36;s39;/rC:6.681,-2.0456,0;6.3747,-1.0936,0;6.0139,-2.7907,0;.868,-.4978,0;5.3915,-.8845,0;5.0307,-2.5816,0;;3.6213,-3.1629,0;1.9712,-3.6989,0;3.9319,-4.1189,0;2.2818,-4.655,0;.868,1.5138,0;1.736,-.0012,0;4.7145,-1.6275,0;0,1.0058,0;2.6938,-.3125,0;2.6426,-2.9578,0;1.736,1.0058,0;3.2637,-4.8698,0;3.2858,.5023,0;3.0028,-1.2636,0;-.8675,1.5032,0;4.5508,-6.0288,0;4.0275,-9.7191,0;5.6347,-10.3721,0;4.4059,-8.7879,0;6.0131,-9.441,0;4.2674,-11.433,0;2.9035,-6.564,0;-2.5995,1.4981,0;4.8598,-6.9799,0;2.3336,-2.0067,0;2.6938,1.3169,0;4.6438,-10.5066,0;3.5727,-5.8209,0;5.4005,-8.6443,0;-.8705,2.5032,0;5.22,-5.2857,0;4.2858,.5024,0;-1.732,1.0007,0;7.17,-2.1496,0;6.7099,-.7225,0;6.1691,-3.266,0;.8677,-.9978,0;5.2384,-.4086,0;4.6972,-2.9542,0;-.4327,-.2506,0;3.9554,-2.7908,0;1.4823,-3.5943,0;4.4213,-4.2214,0;1.9461,-5.0255,0;.868,2.0138,0;3.6929,-10.0906,0;3.6038,-9.4537,0;6.1235,-10.4775,0;5.6153,-10.8717,0;3.9168,-8.6839,0;4.4224,-8.2882,0;6.3498,-9.0713,0;6.436,-9.7076,0;4.7306,-11.6213,0;3.8041,-11.2448,0;4.0791,-11.8963,0;2.532,-6.2294,0;3.2751,-6.8986,0;2.569,-6.9355,0;-2.8483,1.0644,0;-3.0333,1.7468,0;-2.3508,1.9319,0;4.3843,-7.1344,0;5.3353,-6.8254,0;2.8483,1.7924,0;5.8429,-8.4113,0;4.5358,.9354,0;
Duplicates	DB09079_p0_t1;DB09079_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09079_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09079_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09079_p0_t1.sdf